4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole

C15H12FN3O2S2 — CID 174529870

IUPAC4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole
SMILESCc1nsc(-c2ccnc(S(C)(=O)=O)n2)c1-c1cccc(F)c1
InChIInChI=1S/C15H12FN3O2S2/c1-9-13(10-4-3-5-11(16)8-10)14(22-19-9)12-6-7-17-15(18-12)23(2,20)21/h3-8H,1-2H3
InChIKeyOHTUYIPBXZEDKD-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.12
Rot. Bonds3

About 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole

4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole (PubChem CID 174529870) has the molecular formula C15H12FN3O2S2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole
PubChem CID174529870
Molecular FormulaC15H12FN3O2S2
Molecular Weight349.41 g/mol
Exact Mass349.04
IUPAC Name4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole
SMILESCc1nsc(-c2ccnc(S(C)(=O)=O)n2)c1-c1cccc(F)c1
InChIInChI=1S/C15H12FN3O2S2/c1-9-13(10-4-3-5-11(16)8-10)14(22-19-9)12-6-7-17-15(18-12)23(2,20)21/h3-8H,1-2H3
InChIKeyOHTUYIPBXZEDKD-UHFFFAOYSA-N
XLogP3.12
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole?
The IUPAC name of 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole (CID 174529870) is 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole.
What is the SMILES notation for 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole?
The canonical SMILES for 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole is Cc1nsc(-c2ccnc(S(C)(=O)=O)n2)c1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole?
The InChIKey is OHTUYIPBXZEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S2/c1-9-13(10-4-3-5-11(16)8-10)14(22-19-9)12-6-7-17-15(18-12)23(2,20)21/h3-8H,1-2H3.
What are the key properties of 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole?
4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole has a molecular weight of 349.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole is sourced from PubChem (CID 174529870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).